[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-tert-butylbenzoate

C27H25BrO5 — CID 54584778

IUPAC[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-tert-butylbenzoate
SMILESCOc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H25BrO5/c1-27(2,3)20-10-5-18(6-11-20)26(31)33-21-12-7-17(8-13-21)23(29)14-9-19-15-22(28)24(30)16-25(19)32-4/h5-16,30H,1-4H3/b14-9+
InChIKeyRYJJWSXTQDXNMS-NTEUORMPSA-N
MW509.40 g/mol
LogP6.58
Rot. Bonds6

About [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-tert-butylbenzoate

[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-tert-butylbenzoate (PubChem CID 54584778) has the molecular formula C27H25BrO5 and a molecular weight of 509.40 g/mol. Its IUPAC name is [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-tert-butylbenzoate
PubChem CID54584778
Molecular FormulaC27H25BrO5
Molecular Weight509.40 g/mol
Exact Mass508.09
IUPAC Name[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-tert-butylbenzoate
SMILESCOc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H25BrO5/c1-27(2,3)20-10-5-18(6-11-20)26(31)33-21-12-7-17(8-13-21)23(29)14-9-19-15-22(28)24(30)16-25(19)32-4/h5-16,30H,1-4H3/b14-9+
InChIKeyRYJJWSXTQDXNMS-NTEUORMPSA-N
XLogP6.58
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.40
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-tert-butylbenzoate?
The IUPAC name of [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-tert-butylbenzoate (CID 54584778) is [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-tert-butylbenzoate.
What is the SMILES notation for [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-tert-butylbenzoate?
The canonical SMILES for [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-tert-butylbenzoate is COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-tert-butylbenzoate?
The InChIKey is RYJJWSXTQDXNMS-NTEUORMPSA-N. The full InChI is InChI=1S/C27H25BrO5/c1-27(2,3)20-10-5-18(6-11-20)26(31)33-21-12-7-17(8-13-21)23(29)14-9-19-15-22(28)24(30)16-25(19)32-4/h5-16,30H,1-4H3/b14-9+.
What are the key properties of [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-tert-butylbenzoate?
[4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-tert-butylbenzoate has a molecular weight of 509.40 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-enoyl]phenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 54584778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).